N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 723884
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(C(=O)CCc1cc2n(n1)CCCNC2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H30N6O/c1-25(14-19-17-6-3-2-4-7-18(17)22-23-19)20(27)9-8-15-12-16-13-21-10-5-11-26(16)24-15/h12,21H,2-11,13-14H2,1H3,(H,22,23)
• InChIKey: TWCQZZYCLIBBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4213085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7603694
• LogD (pH = 7.4): -0.13883278
• Log P: 1.1355786
• 摩尔折射率: 117.9762 cm^3
• 极化性: 40.357624 Å^3
• 极化表面积: 78.84 Å^2