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

• ChemBase编号: 520358
• 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)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O2/c1-3-13-31-25-12-11-22(18-24(25)26(28-31)27(32)30-14-16-33-17-15-30)29(2)19-21-9-6-8-20-7-4-5-10-23(20)21/h3-10,22H,1,11-19H2,2H3
• InChIKey: VVTIRBQSIFHLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-3-(4-morpholinylcarbonyl)-N-(1-naphthylmethyl)-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: 0
• LogD (pH = 5.5): 0.43794996
• LogD (pH = 7.4): 1.6282108
• Log P: 3.8500237
• 摩尔折射率: 143.6712 cm^3
• 极化性: 51.39489 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6