N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 450531
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N4O/c23-18(17-7-6-13-4-1-2-5-16(13)17)20-11-14-10-15-12-19-8-3-9-22(15)21-14/h1-2,4-5,10,17,19H,3,6-9,11-12H2,(H,20,23)
• InChIKey: WRFBXWJFZGQOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.997145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6645695
• LogD (pH = 7.4): -0.03607542
• Log P: 1.2209991
• 摩尔折射率: 100.9137 cm^3
• 极化性: 34.489567 Å^3
• 极化表面积: 58.95 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: 0.47
• LOG S: -1.86
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3