4-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 723212
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(n(cc(c1)Cl)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1cn(c(c1)C(=O)NCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C14H18ClN5O/c1-19-9-10(15)5-13(19)14(21)17-7-11-6-12-8-16-3-2-4-20(12)18-11/h5-6,9,16H,2-4,7-8H2,1H3,(H,17,21)
• InChIKey: FINCYZXDFGMGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrole-2-carboxamide
• 别名: 4-chloro-1-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0622425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4098027
• LogD (pH = 7.4): -0.7813028
• Log P: 0.47575796
• 摩尔折射率: 93.3866 cm^3
• 极化性: 30.88237 Å^3
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.32
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3