(3S,4S)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase编号: 425356
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@@H]([C@H](C1)O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN([C@H]1CN(C[C@@H]1O)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H30N6O/c1-4-7-15-10-16(24-23-15)11-25(2)19-12-27(13-20(19)28)14-21-22-17-8-5-6-9-18(17)26(21)3/h5-6,8-10,19-20,28H,4,7,11-14H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
• InChIKey: HZISBBLWTXEVGE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.980082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07132154
• LogD (pH = 7.4): 1.7333068
• Log P: 2.0510764
• 摩尔折射率: 111.4702 cm^3
• 极化性: 44.094875 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.45
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7