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

• ChemBase编号: 561902
• 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)NCc1ccncc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccncc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-27-20-7-6-17(24-14-16-8-10-23-11-9-16)13-19(20)21(25-27)22(28)26(2)15-18-5-4-12-29-18/h4-5,8-12,17,24H,3,6-7,13-15H2,1-2H3
• InChIKey: VDIGIBZNNTYHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(pyridin-4-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-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-[(4-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): -1.2036453
• LogD (pH = 7.4): 0.16936313
• Log P: 1.888605
• 摩尔折射率: 123.2843 cm^3
• 极化性: 42.266373 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: -4.03
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6