N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 651561
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C22H22N4O2/c1-13(21(27)25(2)12-16-11-18(24-23-16)14-9-10-14)26-19-8-4-6-15-5-3-7-17(20(15)19)22(26)28/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: YKQRDCSIPPYUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.065992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3659232
• LogD (pH = 7.4): 2.3660426
• Log P: 2.3660443
• 摩尔折射率: 107.4146 cm^3
• 极化性: 41.652725 Å^3
• 极化表面积: 69.3 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: 2.14
• LOG S: -4.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5