1-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 656091
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-16-7-9-20(30-16)14-25-19-8-10-22-21(13-19)23(26-27(22)2)24(29)28-12-11-17-5-3-4-6-18(17)15-28/h3-7,9,19,25H,8,10-15H2,1-2H3
• InChIKey: WBWSNHKLZYXBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34560823
• LogD (pH = 7.4): 2.0672219
• Log P: 2.9889193
• 摩尔折射率: 129.1519 cm^3
• 极化性: 44.193825 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.63
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4