N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 657139
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(ccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: Cc1cccc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H27N5O2/c1-15-6-4-7-17(24-15)13-23-16-9-10-20-19(12-16)21(25-27(20)3)22(28)26(2)14-18-8-5-11-29-18/h4-8,11,16,23H,9-10,12-14H2,1-3H3
• InChIKey: KLGNHRGHCBPYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-{[(6-methyl-2-pyridinyl)methyl]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): -0.91258186
• LogD (pH = 7.4): 0.8069051
• Log P: 1.744639
• 摩尔折射率: 122.605 cm^3
• 极化性: 42.19211 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.4
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6