1-cyclohexyl-3-(cyclopropylmethyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 590688
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1Cc3c(n[nH]c3)CC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C24H29N5O2/c30-23(27-11-10-20-18(15-27)13-25-26-20)17-8-9-21-22(12-17)28(14-16-6-7-16)24(31)29(21)19-4-2-1-3-5-19/h8-9,12-13,16,19H,1-7,10-11,14-15H2,(H,25,26)
• InChIKey: FCCOIACHCZLEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.211563
• LogD (pH = 7.4): 3.2116165
• Log P: 3.2116175
• 摩尔折射率: 119.0864 cm^3
• 极化性: 44.75216 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.64
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4