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

• ChemBase编号: 722519
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-3-4-22-14(2)17(9-19-22)18(24)21-11-15(16(12-21)13-23)10-20-5-7-25-8-6-20/h9,15-16,23H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VBLVSSSLBNNWAK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(morpholin-4-ylmethyl)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): -1.9837273
• LogD (pH = 7.4): -0.5598994
• Log P: -0.3862646
• 摩尔折射率: 109.2008 cm^3
• 极化性: 37.010685 Å^3
• 极化表面积: 70.83 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: -1.11
• LOG S: -2.12
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6