[(3R,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 512800
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H35N5O/c1-4-5-24-16(2)17(10-20-24)11-23-13-18(19(14-23)15-25)12-22-8-6-21(3)7-9-22/h10,18-19,25H,4-9,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: JVNNEUNPIHGGCU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.333235
• LogD (pH = 7.4): -2.024124
• Log P: 0.32275978
• 摩尔折射率: 115.8473 cm^3
• 极化性: 40.180954 Å^3
• 极化表面积: 47.77 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: 1
• Log P: -0.49
• LOG S: -0.32
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7