2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 387605
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H31N5O2/c1-14-8-17(19)23(20-14)12-18(25)22-10-15(16(11-22)13-24)9-21-6-4-2-3-5-7-21/h8,15-16,24H,2-7,9-13,19H2,1H3/t15-,16-/m1/s1
• InChIKey: PWSXIQAUNLCSDQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1994915
• LogD (pH = 7.4): -3.1066692
• Log P: -0.7395854
• 摩尔折射率: 109.8206 cm^3
• 极化性: 37.72523 Å^3
• 极化表面积: 87.62 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: 2
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 5