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

• ChemBase编号: 637380
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C27H32N4O2/c1-3-14-31-24-12-11-20(17-22(24)26(29-31)27(32)30-15-6-7-16-30)28-18-23-21-9-5-4-8-19(21)10-13-25(23)33-2/h3-5,8-10,13,20,28H,1,6-7,11-12,14-18H2,2H3
• InChIKey: WQKBPUMUNXMBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[(2-methoxy-1-naphthyl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8368512
• LogD (pH = 7.4): 2.1967368
• Log P: 3.9336026
• 摩尔折射率: 143.3062 cm^3
• 极化性: 51.377586 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6