4-chloro-1-methyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 712381
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H19ClN6/c1-10-18-16(20-19-10)14-7-4-8-23(14)9-12-15-11(17)5-3-6-13(15)22(2)21-12/h3,5-6,14H,4,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: ORZIQSQFZBLHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 8.358391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4400444
• LogD (pH = 7.4): 2.6367338
• Log P: 2.684885
• 摩尔折射率: 102.8262 cm^3
• 极化性: 35.561176 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.86
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3