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

• ChemBase编号: 844564
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H29N5OS/c1-14-21-15(13-27-14)12-23(2)16-7-8-18-17(11-16)19(22-24(18)3)20(26)25-9-5-4-6-10-25/h13,16H,4-12H2,1-3H3
• InChIKey: XMZLFBXHTSPCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-piperidinylcarbonyl)-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): 0.18740599
• LogD (pH = 7.4): 1.7711437
• Log P: 2.0614932
• 摩尔折射率: 120.2527 cm^3
• 极化性: 41.05428 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4