[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 643892
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O2/c1-4-6-18-11-19(23(3)21-18)20(27)25-13-16(17(14-25)15-26)12-24-8-5-7-22(2)9-10-24/h11,16-17,26H,4-10,12-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: JIQMQSWOOUWXKM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.779151
• LogD (pH = 7.4): -2.2356207
• Log P: -0.14310071
• 摩尔折射率: 120.3164 cm^3
• 极化性: 41.501774 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.23
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6