N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 763092
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C16H24N6O/c1-11-18-12(2)22(19-11)10-6-9-17-16(23)15-13-7-4-5-8-14(13)20-21(15)3/h4-10H2,1-3H3,(H,17,23)
• InChIKey: YRKPSBUPMNLWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0534725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79084224
• LogD (pH = 7.4): 0.79185283
• Log P: 0.7918657
• 摩尔折射率: 111.9694 cm^3
• 极化性: 32.823334 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5