N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 778934
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)25-9-6-10-26-15(13-25)11-18(24-26)20(27)21-12-19-16-7-4-3-5-8-17(16)22-23-19/h11,14H,3-10,12-13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: PVMHGDAPXXMOPI-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}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8579645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.123728395
• LogD (pH = 7.4): 1.7775555
• Log P: 2.1555338
• 摩尔折射率: 118.941 cm^3
• 极化性: 40.15413 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4