2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 705088
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c(c1)C1CC1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-23(2)19(27)25-7-4-8-26-17(13-25)9-16(22-26)12-24(3)11-15-10-18(21-20-15)14-5-6-14/h9-10,14H,4-8,11-13H2,1-3H3,(H,20,21)
• InChIKey: HWCFTOMDSAUODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037384573
• LogD (pH = 7.4): 0.242916
• Log P: 0.2479678
• 摩尔折射率: 117.1607 cm^3
• 极化性: 39.81676 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5