N-methyl-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 850284
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H32N4O/c1-3-15-31-25-14-13-22(18-24(25)26(28-31)27(32)30-16-6-7-17-30)29(2)19-21-11-8-10-20-9-4-5-12-23(20)21/h3-5,8-12,22H,1,6-7,13-19H2,2H3
• InChIKey: NMGQUYMVIKFZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-N-(1-naphthylmethyl)-3-(1-pyrrolidinylcarbonyl)-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: 0
• LogD (pH = 5.5): 1.0622369
• LogD (pH = 7.4): 2.252453
• Log P: 4.474322
• 摩尔折射率: 142.1377 cm^3
• 极化性: 50.730232 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6