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

• ChemBase编号: 486620
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-2-3-15-8-16(19-18-15)17(23)21-10-13(14(11-21)12-22)9-20-4-6-24-7-5-20/h8,13-14,22H,2-7,9-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: MBWYMCSWCRXAGG-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0395863
• LogD (pH = 7.4): -0.58546674
• Log P: -0.39235654
• 摩尔折射率: 93.2594 cm^3
• 极化性: 35.254276 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -1.58
• LOG S: -1.61
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6