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

• ChemBase编号: 769544
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12n(nc(c1)CN(Cc1sc(cc1)C)C)CCCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-4-19-18(24)22-8-5-9-23-16(12-22)10-15(20-23)11-21(3)13-17-7-6-14(2)25-17/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,19,24)
• InChIKey: OYTRUYLQXGBOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32374388
• LogD (pH = 7.4): 1.7538809
• Log P: 1.9308554
• 摩尔折射率: 113.4505 cm^3
• 极化性: 38.702656 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5