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

• ChemBase编号: 711200
• 分子式: C27H40N4O2
• 平均质量: 452.6321
• 单一同位素质量: 452.31512654
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H40N4O2/c1-3-6-31-24-5-4-22(14-23(24)25(28-31)26(32)30-7-9-33-10-8-30)29(2)18-27-15-19-11-20(16-27)13-21(12-19)17-27/h3,19-22H,1,4-18H2,2H3
• InChIKey: FOVDBNIAWQQDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-adamantylmethyl)-1-allyl-N-methyl-3-(4-morpholinylcarbonyl)-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): 0.14694108
• LogD (pH = 7.4): 1.3249929
• Log P: 3.5619636
• 摩尔折射率: 142.7929 cm^3
• 极化性: 50.510185 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: 3.4
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6