1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(quinolin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 564886
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cnc2c(c1)cccc2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C26H29N5O2/c1-3-31-24-11-10-20(27-15-18-13-19-7-4-5-9-23(19)28-16-18)14-22(24)25(29-31)26(32)30(2)17-21-8-6-12-33-21/h4-9,12-13,16,20,27H,3,10-11,14-15,17H2,1-2H3
• InChIKey: QCMIXASDVBUNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(quinolin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(quinolin-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-[(3-quinolinylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15297598
• LogD (pH = 7.4): 1.4793173
• Log P: 3.263932
• 摩尔折射率: 139.3625 cm^3
• 极化性: 49.77514 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6