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

• ChemBase编号: 782555
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cnccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-27-20-9-8-17(24-14-16-6-4-10-23-13-16)12-19(20)21(25-27)22(28)26(2)15-18-7-5-11-29-18/h4-7,10-11,13,17,24H,3,8-9,12,14-15H2,1-2H3
• InChIKey: CQSMCCOSSKZTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(pyridin-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-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-[(3-pyridinylmethyl)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): -1.1736492
• LogD (pH = 7.4): 0.26203576
• Log P: 1.888605
• 摩尔折射率: 123.2843 cm^3
• 极化性: 42.26662 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: 1.07
• LOG S: -4.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6