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

• ChemBase编号: 598150
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C24H29N5O2/c1-16-12-20(31-26-16)15-27(2)19-8-9-22-21(13-19)23(25-28(22)3)24(30)29-11-10-17-6-4-5-7-18(17)14-29/h4-7,12,19H,8-11,13-15H2,1-3H3
• InChIKey: BKTLEHHPLVDORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methyl-1,2-oxazol-5-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)-N,1-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-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): 0.02287307
• LogD (pH = 7.4): 1.7909307
• Log P: 2.528076
• 摩尔折射率: 132.817 cm^3
• 极化性: 45.155693 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.62
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4