1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 747573
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2c3c(n[nH]2)CCCC3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H27N5O/c1-14-8-9-18-19(13-14)24-22(23-18)20-7-4-12-27(20)21(28)11-10-17-15-5-2-3-6-16(15)25-26-17/h8-9,13,20H,2-7,10-12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: UHMOJVNWZNUKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.603713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1423051
• LogD (pH = 7.4): 3.3029444
• Log P: 3.305493
• 摩尔折射率: 109.5371 cm^3
• 极化性: 42.657997 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4